Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T18779 Target Info
Target Name Mucin-1 (MUC1)
Synonyms Tumour-associated antigen mucin 1; Tumor-associated mucin; Tumor-associated epithelial membraneantigen; Tumor-associated epithelial membrane antigen; Polymorphic epithelial mucin; Peanut-reactive urinary mucin; PUM; PEMT; PEM; MUC-1; Krebs von den Lungen-6; KL-6; H23AG; Episialin; EMA; Carcinoma-associated mucin; Cancer antigen 15-3; CD227 antigen; CD227; CA 15-3; Breast carcinoma-associated antigen DF3
Target Type Clinical trial Target
Gene Name MUC1
UniProt ID
MUC1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: N-Acetyl-2-deoxy-2-amino-galactose Ligand Info
Structure Description Crystal structure of SN-101 mAb in complex with MUC1 glycopeptide PDB:6KX1
Method X-ray diffraction Resolution 1.77 Å Mutation No [1]
PDB Sequence
VTSAPDTRPA
10
Residue
Distance (Å)
PRO5
4.848
ASP6
4.738
THR7
1.399
Residue
Distance (Å)
ARG8
3.359
PRO9
2.196
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Ligand Name: N-Acetyl-beta-D-galactosamine Ligand Info
Structure Description Crystal structure of Antibody 16A in complex with MUC1 Glycopeptide(GlycoT) PDB:7V64
Method X-ray diffraction Resolution 1.56 Å Mutation No [2]
PDB Sequence
STAPPAHG
Residue
Distance (Å)
SER6
4.640
THR7
1.853
ALA8
2.732
Residue
Distance (Å)
PRO9
2.736
PRO10
2.506
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Ligand Name: 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyranose Ligand Info
Structure Description Crystal structure of scFv-SM3 in complex with compound 3 PDB:6FZQ
Method X-ray diffraction Resolution 1.70 Å Mutation No [3]
PDB Sequence
APDTRP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEN or .EEN2 or .EEN3 or :3EEN;style chemicals stick;color identity;select .P:1 or .P:3 or .P:4 or .P:5 or .P:6; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA1
3.743
ASP3
4.624
THR4
1.516
Residue
Distance (Å)
ARG5
2.523
PRO6
4.170
Ligand Name: 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose Ligand Info
Structure Description Crystal structure of scFv-SM3 in complex with compound 2 PDB:6FZR
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
APDTRP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEQ or .EEQ2 or .EEQ3 or :3EEQ;style chemicals stick;color identity;select .P:1 or .P:3 or .P:4 or .P:5 or .P:6; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA1
3.945
ASP3
4.999
THR4
1.440
Residue
Distance (Å)
ARG5
3.052
PRO6
4.591
Ligand Name: N-[(6S,7R,8S,8aR)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]acetamide Ligand Info
Structure Description scFv-1SM3 in complex with glycopeptide containing an sp2-imino sugar PDB:6TGG
Method X-ray diffraction Resolution 2.00 Å Mutation No [4]
PDB Sequence
APDTRP
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N8W or .N8W2 or .N8W3 or :3N8W;style chemicals stick;color identity;select .P:1 or .P:2 or .P:3 or .P:4 or .P:5 or .P:6; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA1
4.699
PRO2
3.752
ASP3
3.312
Residue
Distance (Å)
THR4
1.378
ARG5
3.275
PRO6
3.415
Ligand Name: L-prolinamide Ligand Info
Structure Description Crystal structure of DmC1GalT1 in complex with UDP-Mn2+ and the APD-TGalNAc-RP PDB:7Q4I
Method X-ray diffraction Resolution 2.40 Å Mutation No [5]
PDB Sequence
APDTR
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LPD or .LPD2 or .LPD3 or :3LPD;style chemicals stick;color identity;select .G:4 or .G:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR4
4.637
Residue
Distance (Å)
ARG5
1.357
References  Top
REF 1 A straightforward approach to antibodies recognising cancer specific glycopeptidic neoepitopes. doi:10.1039/D0SC00317D.
REF 2 Site-specific GalNAc modification on a MUC1 neoantigen epitope forms a basis for high-affinity antibody binding
REF 3 Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications for Their Molecular Recognition. J Am Chem Soc. 2018 Aug 8;140(31):9952-9960.
REF 4 Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp(2)-iminosugar fragment. Chem Sci. 2020 Mar 27;11(15):3996-4006.
REF 5 Structural basis for the synthesis of the core 1 structure by C1GalT1. Nat Commun. 2022 May 3;13(1):2398.

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